Information card for entry 7229392

Structure parameters

• Formula: C17 H12 I N S
• Calculated formula: C17 H12 I N S
• SMILES: Ic1ccc(cc1)c1csc2n(C)c3c(c12)cccc3
• Title of publication: Solvent-controlled highly regio-selective thieno[2,3-b]indole formation under metal-free conditions
• Authors of publication: Deng, Guo-Jun; Ni, Penghui; Li, Bin; Huang, Huawen; Xiao, Fuhong
• Journal of publication: Green Chem.
• Year of publication: 2017
• a: 6.2817 ± 0.0013 Å
• b: 19.73 ± 0.004 Å
• c: 23.695 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2936.7 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.162
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No